[(Z)-(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 4-chlorobenzoate

C16H11ClF3NO2 — CID 6373857

IUPAC[(Z)-(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 4-chlorobenzoate
SMILESO=C(O/N=C(/Cc1ccccc1)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClF3NO2/c17-13-8-6-12(7-9-13)15(22)23-21-14(16(18,19)20)10-11-4-2-1-3-5-11/h1-9H,10H2/b21-14-
InChIKeyADQMZRVHYCRKKX-STZFKDTASA-N
MW341.72 g/mol
LogP4.66
Rot. Bonds4

About [(Z)-(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 4-chlorobenzoate

[(Z)-(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 4-chlorobenzoate (PubChem CID 6373857) has the molecular formula C16H11ClF3NO2 and a molecular weight of 341.72 g/mol. Its IUPAC name is [(Z)-(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 4-chlorobenzoate.

Molecular Properties

Compound Name[(Z)-(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 4-chlorobenzoate
PubChem CID6373857
Molecular FormulaC16H11ClF3NO2
Molecular Weight341.72 g/mol
Exact Mass341.04
IUPAC Name[(Z)-(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 4-chlorobenzoate
SMILESO=C(O/N=C(/Cc1ccccc1)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClF3NO2/c17-13-8-6-12(7-9-13)15(22)23-21-14(16(18,19)20)10-11-4-2-1-3-5-11/h1-9H,10H2/b21-14-
InChIKeyADQMZRVHYCRKKX-STZFKDTASA-N
XLogP4.66
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.72
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 4-chlorobenzoate?
The IUPAC name of [(Z)-(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 4-chlorobenzoate (CID 6373857) is [(Z)-(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 4-chlorobenzoate.
What is the SMILES notation for [(Z)-(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 4-chlorobenzoate?
The canonical SMILES for [(Z)-(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 4-chlorobenzoate is O=C(O/N=C(/Cc1ccccc1)C(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of [(Z)-(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 4-chlorobenzoate?
The InChIKey is ADQMZRVHYCRKKX-STZFKDTASA-N. The full InChI is InChI=1S/C16H11ClF3NO2/c17-13-8-6-12(7-9-13)15(22)23-21-14(16(18,19)20)10-11-4-2-1-3-5-11/h1-9H,10H2/b21-14-.
What are the key properties of [(Z)-(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 4-chlorobenzoate?
[(Z)-(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 4-chlorobenzoate has a molecular weight of 341.72 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 4-chlorobenzoate is sourced from PubChem (CID 6373857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).